Exploring biological electron transfer pathway dynamics with the Pathways plugin for VMD.

Journal Article

We describe the new Pathways plugin for the molecular visualization program visual molecular dynamics. The plugin identifies and visualizes tunneling pathways and pathway families in biomolecules, and calculates relative electronic couplings. The plugin includes unique features to estimate the importance of individual atoms for mediating the coupling, to analyze the coupling sensitivity to thermal motion, and to visualize pathway fluctuations. The Pathways plugin is open source software distributed under the terms of the GNU's Not Unix (GNU) public license.

Full Text

Duke Authors

Cited Authors

  • Balabin, IA; Hu, X; Beratan, DN

Published Date

  • March 30, 2012

Published In

Volume / Issue

  • 33 / 8

Start / End Page

  • 906 - 910

PubMed ID

  • 22298319

Electronic International Standard Serial Number (EISSN)

  • 1096-987X

Digital Object Identifier (DOI)

  • 10.1002/jcc.22927

Language

  • eng

Conference Location

  • United States